[gmx-users] maximum size for Freeze group?

ilona.baldus at bioquant.uni-heidelberg.de ilona.baldus at bioquant.uni-heidelberg.de
Mon May 25 16:58:12 CEST 2009


I built an Argon box around my system that shall work as walls.  
Therefore all Argon atoms should be frozen. There are 33900 Argon  
atoms in my system but during grompp-ing the following message occurs:

Making dummy/rest group for T-Coupling containing 62956 elements
Making dummy/rest group for Acceleration containing 62956 elements
Making dummy/rest group for Freeze containing 29056 elements

WARNING 1 [file topol.top, line 33950]:

WARNING 2 [file topol.top, line 33950]:

(Yes the warning is empty). I found the following problem: Not all  
atoms I put in my index group are frozen. Am I right, that there is a  
maximum number of 29056 elements that can be put in a freeze group?
How can I circumvent that problem?

Cheers, Ilona

More information about the gromacs.org_gmx-users mailing list